N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide

C14H18F2N2S2 — CID 2419431

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H18F2N2S2/c1-10-6-8-18(9-7-10)14(19)17-11-2-4-12(5-3-11)20-13(15)16/h2-5,10,13H,6-9H2,1H3,(H,17,19)
InChIKeyOWIQBTYOKMMGRE-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.43
Rot. Bonds3

About N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide (PubChem CID 2419431) has the molecular formula C14H18F2N2S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
PubChem CID2419431
Molecular FormulaC14H18F2N2S2
Molecular Weight316.44 g/mol
Exact Mass316.09
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H18F2N2S2/c1-10-6-8-18(9-7-10)14(19)17-11-2-4-12(5-3-11)20-13(15)16/h2-5,10,13H,6-9H2,1H3,(H,17,19)
InChIKeyOWIQBTYOKMMGRE-UHFFFAOYSA-N
XLogP4.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
4-[sec-butyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 3482053
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
4-[cyclopentyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 4114048
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-(4-fluorophenyl)-4-methyl-1-piperidinecarbothioamide
CID 681249
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2371608
1-Cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2541230
3-(4-fluorobenzyl)-N-[3-(methylthio)phenyl]tetrahydropyrimidine-1(2H)-carbothioamide
CID 4097934

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide (CID 2419431) is N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide is CC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide?
The InChIKey is OWIQBTYOKMMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S2/c1-10-6-8-18(9-7-10)14(19)17-11-2-4-12(5-3-11)20-13(15)16/h2-5,10,13H,6-9H2,1H3,(H,17,19).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide has a molecular weight of 316.44 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 2419431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).